CID 1071853

557069-77-9

Structural Information

Molecular Formula
C18H18N4O4S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)OC)C3=CC=CO3
InChI
InChI=1S/C18H18N4O4S/c1-3-22-16(14-5-4-10-26-14)20-21-18(22)27-11-15(23)19-13-8-6-12(7-9-13)17(24)25-2/h4-10H,3,11H2,1-2H3,(H,19,23)
InChIKey
BCTRVTMRUBTLMG-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1049 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11218 189.6
[M+Na]+ 409.09412 198.6
[M-H]- 385.09762 198.1
[M+NH4]+ 404.13872 199.8
[M+K]+ 425.06806 195.7
[M+H-H2O]+ 369.10216 180.9
[M+HCOO]- 431.10310 207.8
[M+CH3COO]- 445.11875 216.8
[M+Na-2H]- 407.07957 187.9
[M]+ 386.10435 198.3
[M]- 386.10545 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.